# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  NaAlB14

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB14C_oI64_74_c_3h2j_e-001 

# Last updated on 2025/07/26

data_NaAlB14
_pd_phase_name NaAlB14
_cell_length_a  5.8440000000
_cell_length_b  10.4650000000
_cell_length_c  8.2310000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Imma'
_symmetry_Int_Tables_Number  74
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z
  3  -x,y+1/2,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z
  7  x,-y+1/2,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -x+1/2,y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Al1 0.9400000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Al 4 c
Na7 0.9500000000 0.0000000000 0.2500000000 0.8482000000  Biso 1.0 Na 4 e
B2  1.0000000000 0.0000000000 0.9145000000 0.6678000000  Biso 1.0 B  8 h
B3  1.0000000000 0.0000000000 0.8528000000 0.8747000000  Biso 1.0 B  8 h
B4  1.0000000000 0.0000000000 0.8339000000 0.4676000000  Biso 1.0 B  8 h
B5  1.0000000000 0.2495000000 0.4206000000 0.0442000000  Biso 1.0 B 16 j
B6  1.0000000000 0.3394000000 0.5605000000 0.1630000000  Biso 1.0 B 16 j
